MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01764570

Type: Neutral
Formula: C₂₀H₁₈Cl₂O₄

SMILES:

Clc1cc2c(OC(=O)C(CC(O)C)=C2C)cc1OCc1ccc(Cl)cc1

InChI:

InChI=1/C20H18Cl2O4/c1-11(23)7-16-12(2)15-8-17(22)19(9-18(15)26-20(16)24)25-10-13-3-5-14(21)6-4-13/h3-6,8-9,11,23H,7,10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.119 kcal/mol

Physical Properties
Molecular Weight: 393.266 g/mol	logS: -6.40444	SlogP: 5.3022	Reactive groups: 0

Topological Properties
Globularity: 0.0378403	Sterimol/B1: 3.23295	Sterimol/B2: 3.5004	Sterimol/B3: 3.85646
Sterimol/B4: 6.40636	Sterimol/L: 20.4574

Surface and Volume Properties
Accessible surface: 635.68	Positive charged surface: 301.073	Negative charged surface: 334.608	Volume: 348.5
Hydrophobic surface: 525.335	Hydrophilic surface: 110.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.